7RRL

Alternate Crystal Form of Human Malate Dehydrogenase I

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-15
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	67.875, 62.593, 74.322
Unit cell angles	90.00, 91.22, 90.00

Refinement procedure

Resolution	46.010 - 2.050
R-factor	0.1887
Rwork	0.186
R-free	0.23670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mdh
RMSD bond length	0.007
RMSD bond angle	0.849
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.19.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.310	2.160
High resolution limit [Å]	2.050	2.050
Rmerge	0.096	0.601
Rmeas	0.114	0.702
Rpim	0.060	0.359
Total number of observations	135782
Number of reflections	39122	5707
<I/σ(I)>	8.4
Completeness [%]	99.5	100
Redundancy	3.5	3.7
CC(1/2)	0.995	0.724

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	28% PEG 4000, 100 mM NaMalonate pH 7.2, and 0.15 mM ammonium acetate